Band engineering of Co1−xNixS2 with virtual crystal approximation: A first-principles calculations.

In this paper, we have explored the electronic and magnetic properties of MS2(M = Co , Ni) using first-principles calculations. Our data show rather high tunability of the electronic and magnetic properties of the alloy Co 1 − x NixS2 (0. 0 ≤ x ≤ 1. 0) with the emergence of half-metallicity that persisted up to the intermediate doping concentration. The half-metallic ground state is characterized by large spin polarization at the Fermi level ( E F ). Beyond the critical doping concentration x ∼ 0. 6 , we obtained a metallic solution followed by an antiferromagnetic ground state at a larger doping concentration. This study provides the underlying physics to understand the low-energy Hilbert space and reports the role of the Fermi surface in controlling the electron transport and thus elucidating the anomalous electronic and magnetic behavior of Co 1 − x NixS2. [ABSTRACT FROM AUTHOR]